3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C28H33N5O8 — CID 19943522

About 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 19943522) has the molecular formula C28H33N5O8 and a molecular weight of 567.60 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 19943522
• Molecular Formula: C28H33N5O8
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.23
• IUPAC Name: 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H33N5O8/c1-15(34)24(28(40)41)33-27(39)21(11-16-7-3-2-4-8-16)32-26(38)22(13-23(35)36)31-25(37)19(29)12-17-14-30-20-10-6-5-9-18(17)20/h2-10,14-15,19,21-22,24,30,34H,11-13,29H2,1H3,(H,31,37)(H,32,38)(H,33,39)(H,35,36)(H,40,41)
• InChIKey: GFWJXOSHWWMLIW-UHFFFAOYSA-N
• XLogP: -0.33
• TPSA: 223.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 19943522) is 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GFWJXOSHWWMLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O8/c1-15(34)24(28(40)41)33-27(39)21(11-16-7-3-2-4-8-16)32-26(38)22(13-23(35)36)31-25(37)19(29)12-17-14-30-20-10-6-5-9-18(17)20/h2-10,14-15,19,21-22,24,30,34H,11-13,29H2,1H3,(H,31,37)(H,32,38)(H,33,39)(H,35,36)(H,40,41).

What are the key properties of 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 567.60 g/mol, XLogP of -0.33, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19943522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).